Final Magnetic Moment1.900 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + LiTi2(PO4)3 + CuO + LiNiPO4 + Ni3(PO4)2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 152.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 147.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 220.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 152.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 147.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 258.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 220.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 327.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 147.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 225.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 294.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 152.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 193.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 266.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 262.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 294.3 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 210.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 315.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 258.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 193.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 266.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 322.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 322.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 147.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 315.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 305.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 220.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 266.9 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 246.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 193.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 300.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 300.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 150.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 225.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 258.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 228.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 129.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 252.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 322.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 294.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 315.1 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 305.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.4840 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4039 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4834 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5187 | 0.021 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5014 | 0.007 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.2474 | 0.243 | 4 |
Li3Fe2(PO4)3 (mp-775523) | 0.2850 | 0.211 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2865 | 0.118 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.2571 | 0.216 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.2875 | 0.052 | 4 |
Li6Fe3Ni(PO4)6 (mp-771187) | 0.2038 | 0.229 | 5 |
Li6Fe3Cu(PO4)6 (mp-769476) | 0.1906 | 0.045 | 5 |
Li5Cr2Fe3(PO4)6 (mp-762157) | 0.2043 | 1.388 | 5 |
Li6FeCo3(PO4)6 (mp-771373) | 0.2135 | 0.053 | 5 |
Li4TiNi5(PO4)6 (mp-770943) | 0.1904 | 0.078 | 5 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.1684 | 0.101 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.1821 | 0.081 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.1560 | 0.203 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2068 | 0.069 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.2223 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cu_pv Ni_pv P O |
Final Energy/Atom-6.5240 eV |
Corrected Energy-284.3051 eV
-284.3051 eV = -260.9582 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.4920 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)